tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate

C17H24O11 — CID 13407020

IUPACtetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
SMILESCOC(=O)[C@@H]1C2OC(C(OC)OC)([C@H](C(=O)OC)[C@H]2C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C17H24O11/c1-22-12(18)7-9(14(20)24-3)17(16(26-5)27-6)10(15(21)25-4)8(11(7)28-17)13(19)23-2/h7-11,16H,1-6H3/t7-,8+,9+,10-,11?,17?
InChIKeyOPHGJBBFKJONQC-OBRQWUDRSA-N
MW404.37 g/mol
LogP-1.09
Rot. Bonds7

About tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate

tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate (PubChem CID 13407020) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
PubChem CID13407020
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Nametetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
SMILESCOC(=O)[C@@H]1C2OC(C(OC)OC)([C@H](C(=O)OC)[C@H]2C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C17H24O11/c1-22-12(18)7-9(14(20)24-3)17(16(26-5)27-6)10(15(21)25-4)8(11(7)28-17)13(19)23-2/h7-11,16H,1-6H3/t7-,8+,9+,10-,11?,17?
InChIKeyOPHGJBBFKJONQC-OBRQWUDRSA-N
XLogP-1.09
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The IUPAC name of tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate (CID 13407020) is tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate is COC(=O)[C@@H]1C2OC(C(OC)OC)([C@H](C(=O)OC)[C@H]2C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The InChIKey is OPHGJBBFKJONQC-OBRQWUDRSA-N. The full InChI is InChI=1S/C17H24O11/c1-22-12(18)7-9(14(20)24-3)17(16(26-5)27-6)10(15(21)25-4)8(11(7)28-17)13(19)23-2/h7-11,16H,1-6H3/t7-,8+,9+,10-,11?,17?.
What are the key properties of tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate has a molecular weight of 404.37 g/mol, XLogP of -1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (2R,3R,5S,6S)-1-(dimethoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 13407020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).